[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C53H72IrNO3Si- — CID 170660296

IUPAC[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CCC(C)(C)C)(c2ccccc2)C2CCCCC2)oc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C40H48NOSi.C13H24O2.Ir/c1-28-33-22-24-41-36(30-26-29-16-14-15-21-34(29)35(27-30)40(5,6)7)37(33)42-38(28)43(25-23-39(2,3)4,31-17-10-8-11-18-31)32-19-12-9-13-20-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-11,14-18,21-22,24,27,32H,9,12-13,19-20,23,25H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNQGHYEFEDVUYKF-DZTQYQPZSA-N
MW991.47 g/mol
LogP14.25
Rot. Bonds13

About [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170660296) has the molecular formula C53H72IrNO3Si- and a molecular weight of 991.47 g/mol. Its IUPAC name is [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID170660296
Molecular FormulaC53H72IrNO3Si-
Molecular Weight991.47 g/mol
Exact Mass991.49
IUPAC Name[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CCC(C)(C)C)(c2ccccc2)C2CCCCC2)oc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C40H48NOSi.C13H24O2.Ir/c1-28-33-22-24-41-36(30-26-29-16-14-15-21-34(29)35(27-30)40(5,6)7)37(33)42-38(28)43(25-23-39(2,3)4,31-17-10-8-11-18-31)32-19-12-9-13-20-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-11,14-18,21-22,24,27,32H,9,12-13,19-20,23,25H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNQGHYEFEDVUYKF-DZTQYQPZSA-N
XLogP14.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.47
LogP ≤ 514.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581248
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169052732
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737

Frequently Asked Questions

What is the IUPAC name of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170660296) is [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CCC(C)(C)C)(c2ccccc2)C2CCCCC2)oc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is NQGHYEFEDVUYKF-DZTQYQPZSA-N. The full InChI is InChI=1S/C40H48NOSi.C13H24O2.Ir/c1-28-33-22-24-41-36(30-26-29-16-14-15-21-34(29)35(27-30)40(5,6)7)37(33)42-38(28)43(25-23-39(2,3)4,31-17-10-8-11-18-31)32-19-12-9-13-20-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-11,14-18,21-22,24,27,32H,9,12-13,19-20,23,25H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 991.47 g/mol, XLogP of 14.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[2,3-c]pyridin-2-yl]-cyclohexyl-(3,3-dimethylbutyl)-phenylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170660296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).